Owing to the development in modern theoretical and computational chemistry (e.g., density functional theory), predicting molecular properties using accurate and efficient quantum chemistry methods becomes more and more practical. As a consequence, inverse molecular design approaches based on quantum chemistry have emerged as an attractive computational approach to take on the challenges in materials discovery [see a review by Xiao et al. in Chemical Modelling (RSC Publishing), Volume 10, 2014 , 1-31]Designing effective, low-cost, robust, and sustainable catalysts is an indispensable step toward developing the next generation technologies of converting lignocellulose biomass to liquid fuels. The catalysts used for biomass conversation can be generally called green catalysts because they are used to perform green chemistry (i.e., producing renewable energy). In this presentation, I will introduce an inverse molecular design method based on the tight-binding electronic structure theory and the scheme of linear-combination-of-atomic-potential (called TB-LCAP) for the design of green catalysts for biomass conversion. Our approach of inverse molecular design aims at searching for optimum points on the hypersurfaces defining the property-structure relationships, and then mapping out the molecular structures at the optimum points, leading to enhanced efficiency and success rate for materials discovery (see the illustration below). I have applied the TB-LCAP inverse design method to successfully design nonlinear optical materials and dye-sensitized solar cells [Xiao et al., J. Chem. Phys., 129, 2008  , 044106; Xiao et al., J. Am. Chem. Soc., 133, 2011 , 9014-9022]. In this talk, I will present the progress on applying the TB-LCAP method for the inverse design of green catalysts for biomass conversion. Our results indicate that the inverse molecular design approach could be a useful tool to search for effective, low-cost, robust, and sustainable catalysts for converting lignocellulosic biomass into liquid fuels.

Inverse molecular design of green catalysts for converting lignocellulosic biomass into liquid fuels

248th National Meeting (2014)

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